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NAME

       sc::BatchElectronDensity -

       This a more highly optimized than ElectronDensity since everything is
       precomputed.

SYNOPSIS

       #include <density.h>

       Inherits sc::Volume.

   Public Types
       enum { X = 0, Y = 1, Z = 2 }
           This gives the elements of gradient arrays.
       enum { XX = 0, YX = 1, YY = 2, ZX = 3, ZY = 4, ZZ = 5 }
           This gives the elements of hessian arrays.

   Public Member Functions
       BatchElectronDensity (const Ref< KeyVal > &)
       BatchElectronDensity (const Ref< Wavefunction > &, double
           accuracy=DBL_EPSILON)
       BatchElectronDensity (const Ref< BatchElectronDensity > &d, bool
           reference_parent_data=false)
           This will construct copies of this.
       virtual void boundingbox (double valuemin, double valuemax, SCVector3
           &p1, SCVector3 &p2)
           Returns the bounding box.
       void clear ()
           This will cause all stratch storage to be released.
       void compute_density (const SCVector3 &r, double *alpha_density, double
           *alpha_density_grad, double *alpha_density_hessian, double
           *beta_density, double *beta_density_grad, double
           *beta_density_hessian)
           This is a alternate to the Volume interface that avoids some of the
           overhead of that interface.
       virtual void init (bool initialize_density_matrices=true)
           This is called to finish initialization of the object.
       virtual void set_densities (const RefSymmSCMatrix &aden, const
           RefSymmSCMatrix &bden)
           This will fill in the internel copies of the density matrices with
           new values.
       void set_linear_scaling (bool b)
           Turn linear scaling algorithm on/off.
       void set_accuracy (double a)
           Sets the accuracy.
       void set_use_dmat_bound (bool b)
           Turn use of density matrix bounds on/off.

       DFT Support Members.
       These return some of the internal data, some of which is only value
       after a density has been computed.

       This data is needed by the density functional theory code.

           double * alpha_density_matrix ()
               Return the alpha density matrix.
           double * beta_density_matrix ()
               Return the beta density matrix.
           int ncontrib ()
           int * contrib ()
           int ncontrib_bf ()
           int * contrib_bf ()
           double * bs_values ()
           double * bsg_values ()
           double * bsh_values ()
           void set_need_basis_gradient (bool b)
               To ensure that that the basis functions gradients are computed,
               use this.
           void set_need_basis_hessian (bool b)

   Protected Member Functions
       virtual void init_common_data (bool initialize_density_matrices)
       virtual void init_scratch_data ()
       void compute_basis_values (const SCVector3 &r)
       void compute_spin_density (const double *dmat, double *rho, double
           *grad, double *hess)
       virtual void compute ()
           Recompute at least the results that have compute true and are not
           already computed.

   Protected Attributes
       Ref< Wavefunction > wfn_
       Ref< GaussianBasisSet > basis_
       double * alpha_dmat_
       double * beta_dmat_
       double * dmat_bound_
       ShellExtent * extent_
       GaussianBasisSet::ValueData * valdat_
       int ncontrib_
       int * contrib_
       int ncontrib_bf_
       int * contrib_bf_
       double * bs_values_
       double * bsg_values_
       double * bsh_values_
       int nshell_
       int nbasis_
       int spin_polarized_
       int linear_scaling_
       int use_dmat_bound_
       bool need_hessian_
       bool need_gradient_
       bool need_basis_hessian_
       bool need_basis_gradient_
       bool using_shared_data_
       double accuracy_

Detailed Description

       This a more highly optimized than ElectronDensity since everything is
       precomputed.

       However, it cannot be used if the density and/or geometry might change
       between computations of the density or bounding box, unless the
       obsolete member is called.

Member Enumeration Documentation

   anonymous enum
       This gives the elements of hessian arrays.

   anonymous enum
       This gives the elements of gradient arrays.

Constructor & Destructor Documentation

   sc::BatchElectronDensity::BatchElectronDensity (const Ref<
       BatchElectronDensity > & d, bool reference_parent_data = false)
       This will construct copies of this. If reference_parent_data is true,
       then data that do not change, such as the density matrices and shell
       extent, are referenced rather than copied. In this case, the original
       object that allocated this items must be valid while copied objects are
       used to compute densities. Also d must have already been intialized and
       the resulting copy is already initialized (and cannot be
       reinitialized).

       If reference_parent_data is false, then init must be called on this
       object before it is used.

Member Function Documentation

   double* sc::BatchElectronDensity::alpha_density_matrix () [inline]
       Return the alpha density matrix.

   double* sc::BatchElectronDensity::beta_density_matrix () [inline]
       Return the beta density matrix.

   virtual void sc::BatchElectronDensity::boundingbox (double valuemin, double
       valuemax, SCVector3 & p1, SCVector3 & p2) [virtual]
       Returns the bounding box.

       Implements sc::Volume.

   void sc::BatchElectronDensity::clear ()
       This will cause all stratch storage to be released.

   virtual void sc::BatchElectronDensity::compute () [protected, virtual]
       Recompute at least the results that have compute true and are not
       already computed. This should only be called by Result’s members.

       Implements sc::Volume.

   void sc::BatchElectronDensity::compute_density (const SCVector3 & r, double
       * alpha_density, double * alpha_density_grad, double *
       alpha_density_hessian, double * beta_density, double *
       beta_density_grad, double * beta_density_hessian)
       This is a alternate to the Volume interface that avoids some of the
       overhead of that interface.

   virtual void sc::BatchElectronDensity::init (bool
       initialize_density_matrices = true) [virtual]
       This is called to finish initialization of the object. It must not be
       called with objects that created in a way that they share parent data,
       those objects are initialized when they are constructed. This member is
       usually called automatically, however, if it will be used to initial
       other objects that share parent data, then it must be initialized first
       and this return is the way to do that. If initialize_density_matrices
       is false, then the density matrices will be allocated, but not filled
       in. They must be later filled in with set_densities.

   void sc::BatchElectronDensity::set_accuracy (double a) [inline]
       Sets the accuracy.

   virtual void sc::BatchElectronDensity::set_densities (const RefSymmSCMatrix
       & aden, const RefSymmSCMatrix & bden) [virtual]
       This will fill in the internel copies of the density matrices with new
       values. aden is the alpha density matrix and bden is the beta density
       matrix. bden is ignored if the wavefunction is not spin polarized.

   void sc::BatchElectronDensity::set_linear_scaling (bool b) [inline]
       Turn linear scaling algorithm on/off. The effect of this will be
       delayed until the next time init() is called.

   void sc::BatchElectronDensity::set_need_basis_gradient (bool b) [inline]
       To ensure that that the basis functions gradients are computed, use
       this.

   void sc::BatchElectronDensity::set_use_dmat_bound (bool b) [inline]
       Turn use of density matrix bounds on/off.

Author

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